Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)

Leopold Talirz leopold... at
Wed Jul 8 08:40:48 UTC 2015


First of all, a big thanks to Marcella for fixing this in rev. 14153.

We just noticed that there still seems to be a bug in the title line of the 
cube files.
E.g. for a system with 56 electrons (see attachment), we find

head  -n2 PROJ-WFN_00028_1-1_0.cube
  WAVEFUNCTION           28 spin            1 i.e. HOMO -            0

head  -n2 PROJ-WFN_00029_1-1_0.cube
  WAVEFUNCTION           29 spin            1 i.e. LUMO +           56

I.e. the number counting for the empty states is incorrect.

The problem probably lies around line 1394 of qs_scf_post_gpw.F

  WRITE(title,*) "WAVEFUNCTION ",index_mo," spin ",ispin," i.e. LUMO + 

There are quite a few index variables in this function (ifirst, ivector, 
index_mo, homo and lumo) and I am not quite sure where the mistake lies, 
but I guess for the author it will be easy to spot.

Please also confirm that (as I suspect) the error only concerns the "LUMO + 
.." index and that the index_mo is printed correctly.


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